Thermal rate coefficients and kinetic isotope effects of the reaction HO + H2O → H2O + OH
Sign Up to like & getrecommendations! Published in 2019 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-019-2495-1
Abstract: Hydrogen-transfer reactions take place in a wide range of chemically active environments. In this work, thermal rate coefficients of the prototypical hydrogen-transfer reaction HO + H2O → H2O + OH and its various isotopologues are computed using both tunneling-corrected transition state… read more here.
Keywords: h2o; rate coefficients; isotope effects; kinetic isotope ... See more keywords
The mechanisms of HCOOH/HCOO– oxidation on Pt electrodes: Implication from the pH effect and H/D kinetic isotope effect
Sign Up to like & getrecommendations! Published in 2017 at "Electrochemistry Communications"
DOI: 10.1016/j.elecom.2017.05.012
Abstract: Abstract The pH effect and the H/D kinetic isotope effect (KIE) for the oxidation of formic acid/formate anions (FOR) on Pt(111) have been studied. The pH-dependent FOR activity displays a volcano shape with a maximum… read more here.
Keywords: effect; isotope effect; hcooh hcoo; hcoo ... See more keywords
Kinetic isotope effect in the oxygen reduction reaction (ORR) over Fe-N/C catalysts under acidic and alkaline conditions.
Sign Up to like & getrecommendations! Published in 2017 at "Electrochemistry Communications"
DOI: 10.1016/j.elecom.2017.09.004
Abstract: Abstract Heat treated Fe-N/C materials which are highly effective oxygen reduction catalysts in alkaline and acid, show a significant kinetic isotope effect (KIE). The values in acid (~ 3.4) and alkaline (~ 2.5) are much larger than… read more here.
Keywords: isotope effect; kinetic isotope; oxygen reduction;
Replication of the Enzymatic Temperature Dependency of the Primary Hydride Kinetic Isotope Effects in Solution: Caused by the Protein Controlled Rigidity of the Donor-Acceptor Centers?
Sign Up to like & getrecommendations! Published in 2019 at "Biochemistry"
DOI: 10.1021/acs.biochem.9b00574
Abstract: The change from temperature independence of the primary (1°) H/D kinetic isotope effects (KIEs) in wild-type enzyme catalyzed H-transfer reactions (∆Ea = EaD - EaH ~ 0) to strong temperature dependence with the mutated enzymes… read more here.
Keywords: temperature; isotope effects; donor acceptor; acceptor centers ... See more keywords
Theoretical Kinetic Isotope Effects in Establishing the Precise Biodegradation Mechanisms of Organic Pollutants.
Sign Up to like & getrecommendations! Published in 2023 at "Environmental science & technology"
DOI: 10.1021/acs.est.2c04755
Abstract: Compound-specific isotope analysis (CSIA) for natural isotope ratios has been recognized as a promising tool to elucidate biodegradation pathways of organic pollutants by microbial enzymes by relating reported kinetic isotope effects (KIEs) to apparent KIEs… read more here.
Keywords: biodegradation pathways; kinetic isotope; isotope effects; organic pollutants ... See more keywords
Kinetic Isotope Effects on Electron Transfer Across Self-Assembled Monolayers on Gold.
Sign Up to like & getrecommendations! Published in 2021 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c02185
Abstract: Reactions requiring controlled delivery of protons and electrons are important in storage of energy in small molecules. While control over proton transfer can be achieved by installing appropriate chemical functionality in the catalyst, control of… read more here.
Keywords: isotope; assembled monolayers; electron transfer; self assembled ... See more keywords
Origin of Enzymatic Kinetic Isotope Effects in Human Purine Nucleoside Phosphorylase
Sign Up to like & getrecommendations! Published in 2017 at "ACS Catalysis"
DOI: 10.1021/acscatal.7b04199
Abstract: Here we report a study of the effect of heavy isotope labeling on the reaction catalyzed by human purine nucleoside phosphorylase (hPNP) to elucidate the origin of its catalytic effect and of the enzymatic kinetic… read more here.
Keywords: purine nucleoside; human purine; isotope; enzymatic kinetic ... See more keywords
Insights Into the Known 13C Depletion of Methane—Contribution of the Kinetic Isotope Effects on the Serine Hydroxymethyltransferase Reaction
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Chemistry"
DOI: 10.3389/fchem.2021.698067
Abstract: We determined the kinetic isotope effect on the serine hydroxymethyltransferase reaction (SHMT), which provides important C1 metabolites that are essential for the biosynthesis of DNA bases, O-methyl groups of lignin and methane. An isotope effect… read more here.
Keywords: reaction; kinetic isotope; methane; depletion methane ... See more keywords
Investigation of C1 + C1 Coupling Reactions in Cobalt-Catalyzed Fischer-Tropsch Synthesis by a Combined DFT and Kinetic Isotope Study
Sign Up to like & getrecommendations! Published in 2019 at "Catalysts"
DOI: 10.3390/catal9060551
Abstract: Understanding the chain growth mechanism is of vital importance for the development of catalysts with enhanced selectivity towards long-chain products in cobalt-catalyzed Fischer-Tropsch synthesis. Herein, we discriminate various C1 + C1 coupling reactions by theoretical… read more here.
Keywords: isotope; kinetic isotope; catalyzed fischer; fischer tropsch ... See more keywords
Kinetic Isotope Effects and Hydrogen Tunnelling in PCET Oxidations of Ascorbate: New Insights into Aqueous Chemistry?
Sign Up to like & getrecommendations! Published in 2020 at "Molecules"
DOI: 10.3390/molecules25061443
Abstract: Recent experimental studies of kinetic isotope effects (KIE-s) and hydrogen tunnelling comprising three proton-coupled electron transfer (PCET) oxidations of ascorbate monoanion, (a) in aqueous reaction solutions, (b) in the mixed water-organic cosolvent systems, (c) in… read more here.
Keywords: isotope effects; pcet; chemistry; kinetic isotope ... See more keywords